GENERAL INFO

Title: 000020320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -382.154031693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1894 -1.3412 1.7620 4.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6909 -39.0104 -48.6060 4.7120 -3.4100 0.5744

JOB |

Energies

Energy Value Units
SCF Done: -382.154026745 Eh
Zero-point correction 0.104526 Eh
Thermal correction to Energy 0.111682 Eh
Thermal correction to Enthalpy 0.112626 Eh
Thermal correction to Gibbs Free Energy 0.073057 Eh
Sum of electronic and zero-point Energies -382.049501 Eh
Sum of electronic and thermal Energies -382.042345 Eh
Sum of electronic and thermal Enthalpies -382.041401 Eh
Sum of electronic and thermal Free Energies -382.080970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1725 1.3026 1.8297 4.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3472 -39.1475 -48.5369 4.7582 3.0893 -0.6054

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